High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems

Journal of Physical Chemistry A

Volumn 110, Issue 38, 2006, Pages 11160-11173

  Temelso, Berhane ^a   Sherrill, C David ^a   Merkle, Ralph C ^b   Freitas Jr , Robert A ^c  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b Georgia Institute of Technology   (United States)

^c Institute for Molecular Manufacturing   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYNYL RADICALS; HYDROGEN ABSTRACTIONS; PROTOTYPE HYDROCARBON SYSTEMS; QUANTUM MECHANICAL COMPUTATIONS;

ACTIVATION ANALYSIS; ACTIVATION ENERGY; DIAMONDS; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; PERTURBATION TECHNIQUES; QUANTUM THEORY; REACTION KINETICS; THERMODYNAMIC PROPERTIES;

HYDROCARBONS;

FREE RADICAL; HYDROCARBON; HYDROGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; STEREOISOMERISM; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRONS; FREE RADICALS; HYDROCARBONS; HYDROGEN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; STEREOISOMERISM; THERMODYNAMICS;

EID: 33749589988     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061821e     Document Type: Article

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